N-(4-benzylphenyl)-3-(2-hydroxycyclohexa-2,4-dien-1-yl)-5-phenyl-3,4-dihydropyrazole-2-carboxamide

C29H27N3O2 — CID 71081279

IUPACN-(4-benzylphenyl)-3-(2-hydroxycyclohexa-2,4-dien-1-yl)-5-phenyl-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(Cc2ccccc2)cc1)N1N=C(c2ccccc2)CC1C1CC=CC=C1O
InChIInChI=1S/C29H27N3O2/c33-28-14-8-7-13-25(28)27-20-26(23-11-5-2-6-12-23)31-32(27)29(34)30-24-17-15-22(16-18-24)19-21-9-3-1-4-10-21/h1-12,14-18,25,27,33H,13,19-20H2,(H,30,34)
InChIKeyKIHQKSNHLMVLPC-UHFFFAOYSA-N
MW449.55 g/mol
LogP6.31
Rot. Bonds5

About N-(4-benzylphenyl)-3-(2-hydroxycyclohexa-2,4-dien-1-yl)-5-phenyl-3,4-dihydropyrazole-2-carboxamide

N-(4-benzylphenyl)-3-(2-hydroxycyclohexa-2,4-dien-1-yl)-5-phenyl-3,4-dihydropyrazole-2-carboxamide (PubChem CID 71081279) has the molecular formula C29H27N3O2 and a molecular weight of 449.55 g/mol. Its IUPAC name is N-(4-benzylphenyl)-3-(2-hydroxycyclohexa-2,4-dien-1-yl)-5-phenyl-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-benzylphenyl)-3-(2-hydroxycyclohexa-2,4-dien-1-yl)-5-phenyl-3,4-dihydropyrazole-2-carboxamide
PubChem CID71081279
Molecular FormulaC29H27N3O2
Molecular Weight449.55 g/mol
Exact Mass449.21
IUPAC NameN-(4-benzylphenyl)-3-(2-hydroxycyclohexa-2,4-dien-1-yl)-5-phenyl-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(Cc2ccccc2)cc1)N1N=C(c2ccccc2)CC1C1CC=CC=C1O
InChIInChI=1S/C29H27N3O2/c33-28-14-8-7-13-25(28)27-20-26(23-11-5-2-6-12-23)31-32(27)29(34)30-24-17-15-22(16-18-24)19-21-9-3-1-4-10-21/h1-12,14-18,25,27,33H,13,19-20H2,(H,30,34)
InChIKeyKIHQKSNHLMVLPC-UHFFFAOYSA-N
XLogP6.31
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-benzylphenyl)-3-(2-hydroxycyclohexa-2,4-dien-1-yl)-5-phenyl-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of N-(4-benzylphenyl)-3-(2-hydroxycyclohexa-2,4-dien-1-yl)-5-phenyl-3,4-dihydropyrazole-2-carboxamide (CID 71081279) is N-(4-benzylphenyl)-3-(2-hydroxycyclohexa-2,4-dien-1-yl)-5-phenyl-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for N-(4-benzylphenyl)-3-(2-hydroxycyclohexa-2,4-dien-1-yl)-5-phenyl-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for N-(4-benzylphenyl)-3-(2-hydroxycyclohexa-2,4-dien-1-yl)-5-phenyl-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1ccc(Cc2ccccc2)cc1)N1N=C(c2ccccc2)CC1C1CC=CC=C1O.
What is the InChIKey of N-(4-benzylphenyl)-3-(2-hydroxycyclohexa-2,4-dien-1-yl)-5-phenyl-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is KIHQKSNHLMVLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O2/c33-28-14-8-7-13-25(28)27-20-26(23-11-5-2-6-12-23)31-32(27)29(34)30-24-17-15-22(16-18-24)19-21-9-3-1-4-10-21/h1-12,14-18,25,27,33H,13,19-20H2,(H,30,34).
What are the key properties of N-(4-benzylphenyl)-3-(2-hydroxycyclohexa-2,4-dien-1-yl)-5-phenyl-3,4-dihydropyrazole-2-carboxamide?
N-(4-benzylphenyl)-3-(2-hydroxycyclohexa-2,4-dien-1-yl)-5-phenyl-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 449.55 g/mol, XLogP of 6.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzylphenyl)-3-(2-hydroxycyclohexa-2,4-dien-1-yl)-5-phenyl-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 71081279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).